LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-177-g86abf4f680-modified)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
fitpod Ta_param.pod Ta_data.pod
**************** Begin of POD Potentials ****************
species: Ta 
periodic boundary conditions: 1 1 1
number of environment clusters: 1
number of principal compoments: 2
inner cut-off radius: 1
outer cut-off radius: 5
bessel polynomial degree: 3
inverse polynomial degree: 6
one-body potential: 1
two-body radial basis functions: 6
three-body radial basis functions: 5
three-body angular degree: 4
four-body radial basis functions: 0
four-body angular degree: 0
five-body radial basis functions: 0
five-body angular degree: 0
six-body radial basis functions: 0
six-body angular degree: 0
seven-body radial basis functions: 0
seven-body angular degree: 0
number of local descriptors per element for one-body potential: 1
number of local descriptors per element for two-body potential: 6
number of local descriptors per element for three-body potential: 25
number of local descriptors per element for four-body potential: 0
number of local descriptors per element for five-body potential: 0
number of local descriptors per element for six-body potential: 0
number of local descriptors per element for seven-body potential: 0
number of local descriptors per element for all potentials: 32
number of global descriptors: 32
**************** End of POD Potentials ****************

**************** Begin of Data File ****************
file format: extxyz
file extension: xyz
path to training data set: XYZ
path to test data set: XYZ
path to environment configuration set: XYZ
basename for output files: Ta
training fraction: 1
test fraction: 1
randomize training data set: 1
randomize test data set: 1
error analysis for training data set: 1
error analysis for test data set: 0
energy/force calculation for training data set: 0
energy/force calculation for test data set: 0
fitting weight for energy: 100
fitting weight for force: 1
fitting weight for stress: 0
save pod descriptors: 0
compute pod descriptors: 0
**************** End of Data File ****************
**************** Begin of Training Data Set ****************
---------------------------------------------------------------
     data file     | number of configurations | number of atoms
---------------------------------------------------------------
 Displaced_A15.xyz |                 9        |         576
 Displaced_BCC.xyz |                 9        |         486
 Displaced_FCC.xyz |                 9        |         432
 Elastic_BCC.xyz   |               100        |         200
 Elastic_FCC.xyz   |               100        |         400
 GSF_110.xyz       |                22        |         528
 GSF_112.xyz       |                22        |         660
 Liquid.xyz        |                 3        |         300
 Surface.xyz       |                 7        |         236
 Volume_A15.xyz    |                30        |         240
 Volume_BCC.xyz    |                21        |          42
 Volume_FCC.xyz    |                31        |         124
---------------------------------------------------------------
number of files: 12
number of configurations in all files: 363
number of atoms in all files: 4224
minimum number of atoms: 2
maximum number of atoms: 100
**************** End of Training Data Set ****************
**************** Begin of Memory Allocation ****************
maximum number of atoms in periodic domain: 100
maximum number of atoms in extended domain: 2700
maximum number of neighbors in extended domain: 270000
size of double memory: 232128
size of descriptor matrix: 32 x 32
**************** End of Memory Allocation ****************
**************** Begin of Least-Squares Fitting ****************
Configuration: # 1
Configuration: # 101
Configuration: # 201
Configuration: # 301
**************** Begin of Error Calculation ****************
Configuration: # 1
Configuration: # 101
Configuration: # 201
Configuration: # 301
**************** End of Error Calculation ****************
**************** Begin of Error Analysis for the Training Data Set ****************
---------------------------------------------------------------------------------------------------
        File         | # configs |  # atoms  | MAE energy  | RMSE energy | MAE force  | RMSE force
---------------------------------------------------------------------------------------------------
Displaced_A15.xyz            9         576     0.015324      0.015365      0.140594      0.184797  
Displaced_BCC.xyz            9         486     0.009486      0.011643      0.249983      0.320375  
Displaced_FCC.xyz            9         432     0.000686      0.000880      0.091420      0.113585  
Elastic_BCC.xyz            100         200     0.003796      0.004379      0.000015      0.000020  
Elastic_FCC.xyz            100         400     0.003332      0.003372      0.000122      0.000178  
GSF_110.xyz                 22         528     0.007027      0.007797      0.057637      0.115638  
GSF_112.xyz                 22         660     0.010396      0.011347      0.125237      0.198553  
Liquid.xyz                   3         300     0.017584      0.023822      0.504354      0.660300  
Surface.xyz                  7         236     0.025511      0.034302      0.107190      0.285034  
Volume_A15.xyz              30         240     0.038624      0.048355      0.000000      0.000000  
Volume_BCC.xyz              21          42     0.044423      0.061685      0.000000      0.000000  
Volume_FCC.xyz              31         124     0.030062      0.041271      0.000000      0.000000  
---------------------------------------------------------------------------------------------------
All files                  363        4224     0.012618      0.024806      0.125879      0.247229  
---------------------------------------------------------------------------------------------------
**************** End of Error Analysis for the Training Data Set ****************
Total wall time: 0:00:00
